GENERAL INFO

Title: 000000954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -817.800131862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5075 0.9497 1.7851 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1189 -90.3710 -91.4235 3.6564 -3.7246 6.7978

JOB |

Energies

Energy Value Units
SCF Done: -817.800094926 Eh
Zero-point correction 0.215452 Eh
Thermal correction to Energy 0.232718 Eh
Thermal correction to Enthalpy 0.233662 Eh
Thermal correction to Gibbs Free Energy 0.164733 Eh
Sum of electronic and zero-point Energies -817.584643 Eh
Sum of electronic and thermal Energies -817.567377 Eh
Sum of electronic and thermal Enthalpies -817.566433 Eh
Sum of electronic and thermal Free Energies -817.635362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5604 -1.1134 -1.6393 2.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1394 -88.7286 -92.9990 -3.3729 3.8808 6.5420

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